NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
608084 |
2ndf   |
26059 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ndf
save_distance_constraint_statistics_1
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 1
_Distance_constraint_stats_list.Constraint_count 138
_Distance_constraint_stats_list.Viol_count 262
_Distance_constraint_stats_list.Viol_total 1027.500
_Distance_constraint_stats_list.Viol_max 1.899
_Distance_constraint_stats_list.Viol_rms 0.1307
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0186
_Distance_constraint_stats_list.Viol_average_violations_only 0.1961
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 8 CYS 0.934 0.138 7 0 "[ . 1 . 2]"
1 10 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 LEU 0.614 0.115 9 0 "[ . 1 . 2]"
1 17 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 HIS 0.178 0.057 10 0 "[ . 1 . 2]"
1 19 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 ALA 1.740 0.257 2 0 "[ . 1 . 2]"
1 21 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 ARG 2.981 1.205 8 1 "[ . + 1 . 2]"
1 25 LYS 0.708 0.471 13 0 "[ . 1 . 2]"
1 27 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 ASP 21.923 1.899 18 16 "[ ******-*** *** *+ *]"
1 35 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 PRO 0.044 0.033 8 0 "[ . 1 . 2]"
1 45 SER 0.044 0.033 8 0 "[ . 1 . 2]"
1 47 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 48 GLN 0.848 0.218 13 0 "[ . 1 . 2]"
1 50 PHE 0.225 0.080 12 0 "[ . 1 . 2]"
1 51 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 52 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 53 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 54 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 55 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 56 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 57 HIS 12.710 1.517 5 9 "[ ** +** ** .- *]"
1 58 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 59 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 62 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 65 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 67 ARG 2.525 1.010 18 2 "[ - . 1 . + 2]"
1 69 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 74 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 76 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 78 GLU 2.525 1.010 18 2 "[ - . 1 . + 2]"
1 79 SER 19.650 1.899 18 16 "[ ******-*** *** *+ *]"
1 80 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 83 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 84 PHE 0.008 0.008 10 0 "[ . 1 . 2]"
1 86 LEU 0.124 0.030 18 0 "[ . 1 . 2]"
1 87 PRO 0.945 0.074 8 0 "[ . 1 . 2]"
1 88 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 89 GLU 16.048 1.517 5 9 "[ ** +** *- .* *]"
1 90 VAL 0.008 0.005 7 0 "[ . 1 . 2]"
1 91 TYR 0.564 0.184 16 0 "[ . 1 . 2]"
1 92 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 93 LYS 1.248 0.218 13 0 "[ . 1 . 2]"
1 99 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 100 LYS 4.847 0.866 20 4 "[ * *- . +]"
1 101 VAL 0.008 0.005 7 0 "[ . 1 . 2]"
1 103 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 105 TYR 0.488 0.057 10 0 "[ . 1 . 2]"
1 107 LEU 0.008 0.008 10 0 "[ . 1 . 2]"
1 108 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 110 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 111 LEU 1.626 0.199 15 0 "[ . 1 . 2]"
1 114 HIS 1.626 0.199 15 0 "[ . 1 . 2]"
1 117 VAL 1.740 0.257 2 0 "[ . 1 . 2]"
1 119 HIS 0.186 0.032 20 0 "[ . 1 . 2]"
1 121 ARG 0.614 0.115 9 0 "[ . 1 . 2]"
1 123 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 125 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 127 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 129 ASN 0.934 0.138 7 0 "[ . 1 . 2]"
1 131 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 132 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 133 ASP 0.983 0.113 5 0 "[ . 1 . 2]"
1 134 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 135 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 136 ARG 0.305 0.042 8 0 "[ . 1 . 2]"
1 137 LYS 1.822 0.113 5 0 "[ . 1 . 2]"
1 138 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 139 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 140 LYS 0.305 0.042 8 0 "[ . 1 . 2]"
1 141 ALA 0.665 0.062 17 0 "[ . 1 . 2]"
2 5 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 8 CYS N 1 129 ASN OD1 2.800 2.300 3.300 3.242 2.876 3.438 0.138 7 0 "[ . 1 . 2]" 1
2 1 8 CYS O 1 129 ASN H 1.800 . 2.300 2.189 1.952 2.358 0.058 4 0 "[ . 1 . 2]" 1
3 1 8 CYS O 1 129 ASN N 2.800 2.300 3.300 2.917 2.758 3.029 . 0 0 "[ . 1 . 2]" 1
4 1 10 VAL H 1 127 PHE O 1.800 . 2.300 2.133 1.929 2.272 . 0 0 "[ . 1 . 2]" 1
5 1 10 VAL N 1 127 PHE O 2.800 2.300 3.300 2.989 2.876 3.073 . 0 0 "[ . 1 . 2]" 1
6 1 10 VAL O 1 127 PHE H 1.800 . 2.300 1.894 1.803 1.950 . 0 0 "[ . 1 . 2]" 1
7 1 10 VAL O 1 127 PHE N 2.800 2.300 3.300 2.855 2.784 2.912 . 0 0 "[ . 1 . 2]" 1
8 1 12 VAL H 1 125 LEU O 1.800 . 2.300 1.857 1.780 2.048 . 0 0 "[ . 1 . 2]" 1
9 1 12 VAL N 1 125 LEU O 2.800 2.300 3.300 2.760 2.689 2.941 . 0 0 "[ . 1 . 2]" 1
10 1 12 VAL O 1 125 LEU H 1.800 . 2.300 1.671 1.632 1.736 . 0 0 "[ . 1 . 2]" 1
11 1 12 VAL O 1 125 LEU N 2.800 2.300 3.300 2.622 2.583 2.685 . 0 0 "[ . 1 . 2]" 1
12 1 14 LEU H 1 123 GLU O 1.800 . 2.300 1.893 1.760 2.217 . 0 0 "[ . 1 . 2]" 1
13 1 14 LEU N 1 123 GLU O 2.800 2.300 3.300 2.804 2.706 3.030 . 0 0 "[ . 1 . 2]" 1
14 1 14 LEU O 1 123 GLU H 1.800 . 2.300 1.776 1.698 1.836 . 0 0 "[ . 1 . 2]" 1
15 1 14 LEU O 1 123 GLU N 2.800 2.300 3.300 2.752 2.681 2.815 . 0 0 "[ . 1 . 2]" 1
16 1 15 GLU H 1 40 ARG O 1.800 . 2.300 1.771 1.671 1.884 . 0 0 "[ . 1 . 2]" 1
17 1 15 GLU N 1 40 ARG O 2.800 2.300 3.300 2.722 2.645 2.797 . 0 0 "[ . 1 . 2]" 1
18 1 15 GLU O 1 40 ARG H 1.800 . 2.300 2.032 1.881 2.260 . 0 0 "[ . 1 . 2]" 1
19 1 15 GLU O 1 40 ARG N 2.800 2.300 3.300 2.928 2.790 3.141 . 0 0 "[ . 1 . 2]" 1
20 1 16 LEU H 1 121 ARG O 1.800 . 2.300 1.998 1.728 2.360 0.060 14 0 "[ . 1 . 2]" 1
21 1 16 LEU N 1 121 ARG O 2.800 2.300 3.300 2.827 2.605 3.147 . 0 0 "[ . 1 . 2]" 1
22 1 16 LEU O 1 121 ARG H 1.800 . 2.300 2.279 1.860 2.415 0.115 9 0 "[ . 1 . 2]" 1
23 1 16 LEU O 1 121 ARG N 2.800 2.300 3.300 2.823 2.670 2.943 . 0 0 "[ . 1 . 2]" 1
24 1 17 GLY H 1 38 PHE O 1.800 . 2.300 2.091 1.902 2.207 . 0 0 "[ . 1 . 2]" 1
25 1 17 GLY N 1 38 PHE O 2.800 2.300 3.300 3.066 2.883 3.184 . 0 0 "[ . 1 . 2]" 1
26 1 17 GLY O 1 38 PHE H 1.800 . 2.300 1.987 1.862 2.087 . 0 0 "[ . 1 . 2]" 1
27 1 17 GLY O 1 38 PHE N 2.800 2.300 3.300 2.910 2.791 3.008 . 0 0 "[ . 1 . 2]" 1
28 1 18 HIS H 1 119 HIS O 1.800 . 2.300 2.141 2.025 2.237 . 0 0 "[ . 1 . 2]" 1
29 1 18 HIS N 1 119 HIS O 2.800 2.300 3.300 3.038 2.922 3.127 . 0 0 "[ . 1 . 2]" 1
30 1 18 HIS ND1 1 105 TYR OH 2.800 2.300 3.300 3.129 2.829 3.357 0.057 10 0 "[ . 1 . 2]" 1
31 1 18 HIS NE2 1 108 PHE O 2.800 2.300 3.300 2.821 2.700 2.954 . 0 0 "[ . 1 . 2]" 1
32 1 18 HIS O 1 119 HIS H 1.800 . 2.300 2.198 2.108 2.300 . 0 0 "[ . 1 . 2]" 1
33 1 18 HIS O 1 119 HIS N 2.800 2.300 3.300 3.160 3.063 3.266 . 0 0 "[ . 1 . 2]" 1
34 1 19 ARG H 1 36 MET O 1.800 . 2.300 2.006 1.884 2.189 . 0 0 "[ . 1 . 2]" 1
35 1 19 ARG N 1 36 MET O 2.800 2.300 3.300 2.942 2.818 3.117 . 0 0 "[ . 1 . 2]" 1
36 1 19 ARG O 1 36 MET H 1.800 . 2.300 2.028 1.861 2.223 . 0 0 "[ . 1 . 2]" 1
37 1 19 ARG O 1 36 MET N 2.800 2.300 3.300 2.961 2.800 3.126 . 0 0 "[ . 1 . 2]" 1
38 1 20 ALA H 1 117 VAL O 1.800 . 2.300 1.933 1.766 2.115 . 0 0 "[ . 1 . 2]" 1
39 1 20 ALA N 1 117 VAL O 2.800 2.300 3.300 2.843 2.715 2.987 . 0 0 "[ . 1 . 2]" 1
40 1 20 ALA O 1 117 VAL H 1.800 . 2.300 2.238 1.827 2.557 0.257 2 0 "[ . 1 . 2]" 1
41 1 20 ALA O 1 117 VAL N 2.800 2.300 3.300 3.107 2.728 3.359 0.059 2 0 "[ . 1 . 2]" 1
42 1 21 GLN H 1 34 ASP O 1.800 . 2.300 2.053 1.828 2.291 . 0 0 "[ . 1 . 2]" 1
43 1 21 GLN N 1 34 ASP O 2.800 2.300 3.300 3.026 2.805 3.269 . 0 0 "[ . 1 . 2]" 1
44 1 21 GLN O 1 34 ASP H 1.800 . 2.300 1.901 1.748 2.095 . 0 0 "[ . 1 . 2]" 1
45 1 21 GLN O 1 34 ASP N 2.800 2.300 3.300 2.831 2.715 2.993 . 0 0 "[ . 1 . 2]" 1
46 1 23 ARG H 1 32 THR O 1.800 . 2.300 1.848 1.710 1.989 . 0 0 "[ . 1 . 2]" 1
47 1 23 ARG N 1 32 THR O 2.800 2.300 3.300 2.771 2.674 2.919 . 0 0 "[ . 1 . 2]" 1
48 1 23 ARG NE 1 25 LYS O 2.800 2.300 3.300 3.241 2.782 3.771 0.471 13 0 "[ . 1 . 2]" 1
49 1 23 ARG NH1 1 34 ASP OD2 2.800 2.300 3.300 3.210 2.606 4.505 1.205 8 1 "[ . + 1 . 2]" 1
50 1 27 THR H 1 31 PHE O 1.800 . 2.300 2.030 1.773 2.229 . 0 0 "[ . 1 . 2]" 1
51 1 27 THR N 1 31 PHE O 2.800 2.300 3.300 2.961 2.727 3.139 . 0 0 "[ . 1 . 2]" 1
52 1 27 THR O 1 30 GLY N 2.800 2.300 3.300 2.723 2.678 2.779 . 0 0 "[ . 1 . 2]" 1
53 1 32 THR N 1 80 GLY O 2.800 2.300 3.300 3.014 2.888 3.258 . 0 0 "[ . 1 . 2]" 1
54 1 33 HIS H 1 80 GLY O 1.800 . 2.300 1.788 1.705 2.051 . 0 0 "[ . 1 . 2]" 1
55 1 33 HIS N 1 80 GLY O 2.800 2.300 3.300 2.728 2.663 2.978 . 0 0 "[ . 1 . 2]" 1
56 1 33 HIS NE2 1 110 HIS O 2.800 2.300 3.300 2.541 2.505 2.568 . 0 0 "[ . 1 . 2]" 1
57 1 33 HIS O 1 80 GLY H 1.800 . 2.300 1.840 1.743 1.998 . 0 0 "[ . 1 . 2]" 1
58 1 33 HIS O 1 80 GLY N 2.800 2.300 3.300 2.762 2.686 2.895 . 0 0 "[ . 1 . 2]" 1
59 1 34 ASP OD2 1 79 SER OG 2.800 2.300 3.300 4.251 2.674 5.199 1.899 18 16 "[ ******-*** *** *+ *]" 1
60 1 35 TRP H 1 78 GLU O 1.800 . 2.300 1.918 1.832 2.000 . 0 0 "[ . 1 . 2]" 1
61 1 35 TRP N 1 78 GLU O 2.800 2.300 3.300 2.862 2.791 2.932 . 0 0 "[ . 1 . 2]" 1
62 1 35 TRP O 1 78 GLU H 1.800 . 2.300 2.075 1.990 2.127 . 0 0 "[ . 1 . 2]" 1
63 1 35 TRP O 1 78 GLU N 2.800 2.300 3.300 3.020 2.923 3.087 . 0 0 "[ . 1 . 2]" 1
64 1 37 VAL H 1 76 VAL O 1.800 . 2.300 2.046 1.954 2.221 . 0 0 "[ . 1 . 2]" 1
65 1 37 VAL N 1 76 VAL O 2.800 2.300 3.300 2.937 2.871 3.086 . 0 0 "[ . 1 . 2]" 1
66 1 37 VAL O 1 76 VAL H 1.800 . 2.300 1.948 1.903 2.024 . 0 0 "[ . 1 . 2]" 1
67 1 37 VAL O 1 76 VAL N 2.800 2.300 3.300 2.851 2.814 2.908 . 0 0 "[ . 1 . 2]" 1
68 1 39 VAL H 1 74 TYR O 1.800 . 2.300 2.027 1.973 2.166 . 0 0 "[ . 1 . 2]" 1
69 1 39 VAL N 1 74 TYR O 2.800 2.300 3.300 2.915 2.859 3.047 . 0 0 "[ . 1 . 2]" 1
70 1 42 PRO O 1 45 SER OG 2.800 2.300 3.300 2.742 2.590 3.333 0.033 8 0 "[ . 1 . 2]" 1
71 1 47 ILE O 1 51 VAL H 2.000 . 2.500 1.740 1.696 1.811 . 0 0 "[ . 1 . 2]" 1
72 1 47 ILE O 1 51 VAL N 2.800 2.300 3.300 2.666 2.624 2.717 . 0 0 "[ . 1 . 2]" 1
73 1 48 GLN O 1 93 LYS NZ 2.800 2.300 3.300 2.945 2.617 3.518 0.218 13 0 "[ . 1 . 2]" 1
74 1 50 PHE O 1 93 LYS H 1.800 . 2.300 2.141 1.989 2.380 0.080 12 0 "[ . 1 . 2]" 1
75 1 50 PHE O 1 93 LYS N 2.800 2.300 3.300 3.048 2.898 3.278 . 0 0 "[ . 1 . 2]" 1
76 1 52 GLU H 1 91 TYR O 1.800 . 2.300 1.844 1.744 2.119 . 0 0 "[ . 1 . 2]" 1
77 1 52 GLU N 1 91 TYR O 2.800 2.300 3.300 2.804 2.710 3.050 . 0 0 "[ . 1 . 2]" 1
78 1 53 LYS O 1 91 TYR H 1.800 . 2.300 1.877 1.781 2.025 . 0 0 "[ . 1 . 2]" 1
79 1 53 LYS O 1 91 TYR N 2.800 2.300 3.300 2.737 2.661 2.876 . 0 0 "[ . 1 . 2]" 1
80 1 54 VAL H 1 69 CYS O 1.800 . 2.300 2.116 1.958 2.290 . 0 0 "[ . 1 . 2]" 1
81 1 54 VAL N 1 69 CYS O 2.800 2.300 3.300 3.044 2.925 3.207 . 0 0 "[ . 1 . 2]" 1
82 1 54 VAL O 1 69 CYS H 1.800 . 2.300 1.761 1.658 1.828 . 0 0 "[ . 1 . 2]" 1
83 1 54 VAL O 1 69 CYS N 2.800 2.300 3.300 2.694 2.608 2.741 . 0 0 "[ . 1 . 2]" 1
84 1 55 VAL H 1 89 GLU O 1.800 . 2.300 2.046 1.921 2.189 . 0 0 "[ . 1 . 2]" 1
85 1 55 VAL N 1 89 GLU O 2.800 2.300 3.300 2.897 2.800 3.007 . 0 0 "[ . 1 . 2]" 1
86 1 55 VAL O 1 89 GLU H 1.800 . 2.300 2.092 1.984 2.172 . 0 0 "[ . 1 . 2]" 1
87 1 55 VAL O 1 89 GLU N 2.800 2.300 3.300 3.011 2.914 3.096 . 0 0 "[ . 1 . 2]" 1
88 1 56 PHE H 1 67 ARG O 1.800 . 2.300 1.942 1.798 2.124 . 0 0 "[ . 1 . 2]" 1
89 1 56 PHE N 1 67 ARG O 2.800 2.300 3.300 2.837 2.704 3.049 . 0 0 "[ . 1 . 2]" 1
90 1 56 PHE O 1 67 ARG H 1.800 . 2.300 2.077 1.965 2.262 . 0 0 "[ . 1 . 2]" 1
91 1 56 PHE O 1 67 ARG N 2.800 2.300 3.300 3.048 2.931 3.227 . 0 0 "[ . 1 . 2]" 1
92 1 57 HIS H 1 87 PRO O 1.800 . 2.400 2.399 2.324 2.432 0.032 8 0 "[ . 1 . 2]" 1
93 1 57 HIS N 1 87 PRO O 2.800 2.300 3.300 3.336 3.251 3.374 0.074 8 0 "[ . 1 . 2]" 1
94 1 57 HIS NE2 1 89 GLU OE2 2.800 2.300 3.300 3.523 2.578 4.817 1.517 5 9 "[ ** +** ** .- *]" 1
95 1 58 LEU H 1 65 PRO O 1.800 . 2.300 1.707 1.662 1.820 . 0 0 "[ . 1 . 2]" 1
96 1 58 LEU N 1 65 PRO O 2.800 2.300 3.300 2.661 2.606 2.750 . 0 0 "[ . 1 . 2]" 1
97 1 59 HIS O 1 62 PHE N 2.800 2.300 3.300 2.730 2.644 2.897 . 0 0 "[ . 1 . 2]" 1
98 1 67 ARG NH2 1 78 GLU OE2 2.800 2.300 3.300 3.182 2.608 4.310 1.010 18 2 "[ - . 1 . + 2]" 1
99 1 83 GLY H 2 5 PRO O 2.000 . 2.600 2.275 1.958 2.600 . 0 0 "[ . 1 . 2]" 1
100 1 83 GLY N 2 5 PRO O 3.000 2.500 3.600 3.086 2.807 3.398 . 0 0 "[ . 1 . 2]" 1
101 1 84 PHE H 1 107 LEU O 1.800 . 2.300 2.070 1.852 2.264 . 0 0 "[ . 1 . 2]" 1
102 1 84 PHE N 1 107 LEU O 2.800 2.300 3.300 2.938 2.764 3.126 . 0 0 "[ . 1 . 2]" 1
103 1 84 PHE O 1 107 LEU H 1.800 . 2.300 2.111 1.992 2.308 0.008 10 0 "[ . 1 . 2]" 1
104 1 84 PHE O 1 107 LEU N 2.800 2.300 3.300 2.974 2.895 3.098 . 0 0 "[ . 1 . 2]" 1
105 1 86 LEU H 1 105 TYR O 1.800 . 2.300 1.765 1.711 1.815 . 0 0 "[ . 1 . 2]" 1
106 1 86 LEU N 1 105 TYR O 2.800 2.300 3.300 2.721 2.661 2.775 . 0 0 "[ . 1 . 2]" 1
107 1 86 LEU O 1 105 TYR H 1.800 . 2.300 2.246 2.121 2.330 0.030 18 0 "[ . 1 . 2]" 1
108 1 86 LEU O 1 105 TYR N 2.800 2.300 3.300 3.171 3.073 3.263 . 0 0 "[ . 1 . 2]" 1
109 1 88 ILE H 1 103 PHE O 1.800 . 2.300 1.934 1.809 2.122 . 0 0 "[ . 1 . 2]" 1
110 1 88 ILE N 1 103 PHE O 2.800 2.300 3.300 2.905 2.777 3.094 . 0 0 "[ . 1 . 2]" 1
111 1 88 ILE O 1 103 PHE H 1.800 . 2.300 1.768 1.696 1.832 . 0 0 "[ . 1 . 2]" 1
112 1 88 ILE O 1 103 PHE N 2.800 2.300 3.300 2.733 2.673 2.789 . 0 0 "[ . 1 . 2]" 1
113 1 89 GLU OE1 1 100 LYS NZ 2.800 2.300 3.300 3.153 2.598 4.166 0.866 20 4 "[ * *- . +]" 1
114 1 90 VAL H 1 101 VAL O 1.800 . 2.300 2.141 2.031 2.305 0.005 7 0 "[ . 1 . 2]" 1
115 1 90 VAL N 1 101 VAL O 2.800 2.300 3.300 2.976 2.887 3.124 . 0 0 "[ . 1 . 2]" 1
116 1 90 VAL O 1 101 VAL H 1.800 . 2.300 2.071 1.936 2.176 . 0 0 "[ . 1 . 2]" 1
117 1 90 VAL O 1 101 VAL N 2.800 2.300 3.300 2.971 2.849 3.071 . 0 0 "[ . 1 . 2]" 1
118 1 91 TYR OH 1 100 LYS NZ 2.800 2.300 3.300 3.201 2.878 3.484 0.184 16 0 "[ . 1 . 2]" 1
119 1 92 PHE H 1 99 ARG O 1.800 . 2.300 1.768 1.640 2.182 . 0 0 "[ . 1 . 2]" 1
120 1 92 PHE N 1 99 ARG O 2.800 2.300 3.300 2.728 2.619 3.150 . 0 0 "[ . 1 . 2]" 1
121 1 93 LYS O 1 137 LYS NZ 2.800 2.300 3.300 2.950 2.630 3.360 0.060 5 0 "[ . 1 . 2]" 1
122 1 105 TYR OH 1 119 HIS ND1 2.800 2.300 3.300 3.062 2.812 3.332 0.032 20 0 "[ . 1 . 2]" 1
123 1 111 LEU O 1 114 HIS H 1.800 . 2.300 2.365 2.038 2.499 0.199 15 0 "[ . 1 . 2]" 1
124 1 111 LEU O 1 114 HIS N 2.800 2.300 3.300 3.128 2.896 3.333 0.033 15 0 "[ . 1 . 2]" 1
125 1 131 THR O 1 135 ARG H 1.800 . 2.300 2.022 1.919 2.137 . 0 0 "[ . 1 . 2]" 1
126 1 131 THR O 1 135 ARG N 2.800 2.300 3.300 2.971 2.874 3.073 . 0 0 "[ . 1 . 2]" 1
127 1 132 GLU O 1 136 ARG H 1.800 . 2.300 1.897 1.745 2.080 . 0 0 "[ . 1 . 2]" 1
128 1 132 GLU O 1 136 ARG N 2.800 2.300 3.300 2.842 2.714 3.019 . 0 0 "[ . 1 . 2]" 1
129 1 133 ASP O 1 137 LYS H 1.800 . 2.300 2.343 2.195 2.413 0.113 5 0 "[ . 1 . 2]" 1
130 1 133 ASP O 1 137 LYS N 2.800 2.300 3.300 3.175 3.009 3.240 . 0 0 "[ . 1 . 2]" 1
131 1 134 PHE O 1 138 LEU H 1.800 . 2.300 1.938 1.863 2.023 . 0 0 "[ . 1 . 2]" 1
132 1 134 PHE O 1 138 LEU N 2.800 2.300 3.300 2.867 2.790 2.963 . 0 0 "[ . 1 . 2]" 1
133 1 135 ARG O 1 139 LEU H 1.800 . 2.300 1.862 1.760 2.206 . 0 0 "[ . 1 . 2]" 1
134 1 135 ARG O 1 139 LEU N 2.800 2.300 3.300 2.713 2.680 2.809 . 0 0 "[ . 1 . 2]" 1
135 1 136 ARG O 1 140 LYS H 1.800 . 2.300 2.276 2.098 2.342 0.042 8 0 "[ . 1 . 2]" 1
136 1 136 ARG O 1 140 LYS N 2.800 2.300 3.300 3.070 2.901 3.164 . 0 0 "[ . 1 . 2]" 1
137 1 137 LYS O 1 141 ALA H 1.800 . 2.300 2.325 2.170 2.362 0.062 17 0 "[ . 1 . 2]" 1
138 1 137 LYS O 1 141 ALA N 2.800 2.300 3.300 3.187 3.044 3.260 . 0 0 "[ . 1 . 2]" 1
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